CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16937_p0 (13220)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey RMGPNQKZEPTAOC-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.078

PSA 89.62

MR 51.1412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.38571

PM7_Total_Energy_ev -2703.5358

PM7_Electronic_Energy_ev -15239.19553

PM7_Dipole_Debye 1.66995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev 0.571

PM7_COSMO_Area_square_ang 249.25

PM7_COSMO_Volue_cubic_ang 259.82

PM7_Electron_Affinity_ev -0.571

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 10.69

PM7_Global_Hardness_ev 5.345

PM7_Global_Softness_ev 0.18709073900841908

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.33625

PM7_Electrophilicity_ev 2.131999625818522

OPENEYE_Name 4-[(2~{S})-2-amino-3-methyl-butanoyl]oxybutanoic acid

SMILES C(=O)(CCCOC(=O)C(C(C)C)N)O

Canonical_SMILES N[C@H](C(=O)OCCCC(=O)O)C(C)C

InChI 1/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:3,4,6,5,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:3,4,6,5,7,9,1,8,2,10,13,11,12,14/E:(1,2)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2;s3s4s8;s8;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;/rC:;-3.5981,-1.2321,0;-4.8301,.634,0;-6.1962,.2679,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-4.4641,-.7321,0;-5.3301,-.2321,0;-4.9641,-1.5981,0;1,0,0;-3.5981,-2.2321,0;-.5,.866,0;-2.7321,-.7321,0;-4.3971,.384,0;-5.2631,.884,0;-4.5801,1.067,0;-6.4462,-.1651,0;-5.9462,.701,0;-6.6292,.5179,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-4.2141,-.299,0;-5.5801,-.6651,0;-5.4641,-1.5981,0;-4.7141,-2.0311,0;-.25,1.299,0;

Duplicates DB16937_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p0.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	RMGPNQKZEPTAOC-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.078
PSA	89.62
MR	51.1412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.38571
PM7_Total_Energy_ev	-2703.5358
PM7_Electronic_Energy_ev	-15239.19553
PM7_Dipole_Debye	1.66995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	0.571
PM7_COSMO_Area_square_ang	249.25
PM7_COSMO_Volue_cubic_ang	259.82
PM7_Electron_Affinity_ev	-0.571
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	10.69
PM7_Global_Hardness_ev	5.345
PM7_Global_Softness_ev	0.18709073900841908
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.33625
PM7_Electrophilicity_ev	2.131999625818522
OPENEYE_Name	4-[(2~{S})-2-amino-3-methyl-butanoyl]oxybutanoic acid
SMILES	C(=O)(CCCOC(=O)C(C(C)C)N)O
Canonical_SMILES	N[C@H](C(=O)OCCCC(=O)O)C(C)C
InChI	1/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO4/c1-6(2)8(10)9(13)14-5-3-4-7(11)12/h6,8H,3-5,10H2,1-2H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:3,4,6,5,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:3,4,6,5,7,9,1,8,2,10,13,11,12,14/E:(1,2)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2;s3s4s8;s8;d1;d2;s1;s2s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s13;/rC:;-3.5981,-1.2321,0;-4.8301,.634,0;-6.1962,.2679,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-4.4641,-.7321,0;-5.3301,-.2321,0;-4.9641,-1.5981,0;1,0,0;-3.5981,-2.2321,0;-.5,.866,0;-2.7321,-.7321,0;-4.3971,.384,0;-5.2631,.884,0;-4.5801,1.067,0;-6.4462,-.1651,0;-5.9462,.701,0;-6.6292,.5179,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-4.2141,-.299,0;-5.5801,-.6651,0;-5.4641,-1.5981,0;-4.7141,-2.0311,0;-.25,1.299,0;
Duplicates	DB16937_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16937_p0.sdf